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| SMILES: | OC1CC(=O)C(C\C=C/CCCC(O)=O)C1\C=C/C(O)CCc1ccccc1 |
| InChI: | InChI=1/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14-/t18-,19+,20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.8001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.488 g/mol | logS: -2.88703 | SlogP: 3.30357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169543 | Sterimol/B1: 3.33331 | Sterimol/B2: 4.2957 | Sterimol/B3: 5.61139 | |||
| Sterimol/B4: 9.71695 | Sterimol/L: 15.8346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.312 | Positive charged surface: 457.984 | Negative charged surface: 252.328 | Volume: 392.25 | |||
| Hydrophobic surface: 465.36 | Hydrophilic surface: 244.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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